1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine

C36H46N2O2 — CID 11591941

IUPAC1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine
SMILESCCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h3,6-7,12-21H,2,4-5,8-11,22-29H2,1H3
InChIKeyDJGRPCMFVIBSFC-UHFFFAOYSA-N
MW538.78 g/mol
LogP7.79
Rot. Bonds12

About 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine

1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine (PubChem CID 11591941) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine
PubChem CID11591941
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC Name1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine
SMILESCCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h3,6-7,12-21H,2,4-5,8-11,22-29H2,1H3
InChIKeyDJGRPCMFVIBSFC-UHFFFAOYSA-N
XLogP7.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine (CID 11591941) is 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine is CCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine?
The InChIKey is DJGRPCMFVIBSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h3,6-7,12-21H,2,4-5,8-11,22-29H2,1H3.
What are the key properties of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine?
1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine has a molecular weight of 538.78 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 11591941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).